[
  {
    "molid": "mol20982",
    "smiles": "Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO",
        "std_free_energy": -7.151840686798096,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCO)c(N)c1",
        "std_free_energy": -0.1932833343744278,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]